N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide

C17H26INO3S — CID 167266401

IUPACN-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N(Cc1ccccc1)CC1CCC(I)C(O)O1
InChIInChI=1S/C17H26INO3S/c1-17(2,3)23(21)19(11-13-7-5-4-6-8-13)12-14-9-10-15(18)16(20)22-14/h4-8,14-16,20H,9-12H2,1-3H3
InChIKeyZFKAREYOIDBKQW-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.25
Rot. Bonds5

About N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide

N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 167266401) has the molecular formula C17H26INO3S and a molecular weight of 451.37 g/mol. Its IUPAC name is N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID167266401
Molecular FormulaC17H26INO3S
Molecular Weight451.37 g/mol
Exact Mass451.07
IUPAC NameN-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N(Cc1ccccc1)CC1CCC(I)C(O)O1
InChIInChI=1S/C17H26INO3S/c1-17(2,3)23(21)19(11-13-7-5-4-6-8-13)12-14-9-10-15(18)16(20)22-14/h4-8,14-16,20H,9-12H2,1-3H3
InChIKeyZFKAREYOIDBKQW-UHFFFAOYSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide (CID 167266401) is N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N(Cc1ccccc1)CC1CCC(I)C(O)O1.
What is the InChIKey of N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ZFKAREYOIDBKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26INO3S/c1-17(2,3)23(21)19(11-13-7-5-4-6-8-13)12-14-9-10-15(18)16(20)22-14/h4-8,14-16,20H,9-12H2,1-3H3.
What are the key properties of N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide?
N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 451.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(6-hydroxy-5-iodooxan-2-yl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167266401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).